6-methoxy-7-[2-[6-[2-(6-methoxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-1,5-bis(trifluoromethyl)naphthalen-2-yl]ethenyl]-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene

C50H56F6N2O2 — CID 58932036

IUPAC6-methoxy-7-[2-[6-[2-(6-methoxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-1,5-bis(trifluoromethyl)naphthalen-2-yl]ethenyl]-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene
SMILESCOc1c(C=Cc2ccc3c(C(F)(F)F)c(C=Cc4cc5c6c(c4OC)C(C)(C)CCN6CCC5(C)C)ccc3c2C(F)(F)F)cc2c3c1C(C)(C)CCN3CCC2(C)C
InChIInChI=1S/C50H56F6N2O2/c1-45(2)19-23-57-25-21-47(5,6)39-41(57)35(45)27-31(43(39)59-9)13-11-29-15-17-34-33(37(29)49(51,52)53)18-16-30(38(34)50(54,55)56)12-14-32-28-36-42-40(44(32)60-10)48(7,8)22-26-58(42)24-20-46(36,3)4/h11-18,27-28H,19-26H2,1-10H3
InChIKeyBZBFEYMWUPHMCF-UHFFFAOYSA-N
MW831.00 g/mol
LogP13.57
Rot. Bonds6

About 6-methoxy-7-[2-[6-[2-(6-methoxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-1,5-bis(trifluoromethyl)naphthalen-2-yl]ethenyl]-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene

6-methoxy-7-[2-[6-[2-(6-methoxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-1,5-bis(trifluoromethyl)naphthalen-2-yl]ethenyl]-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene (PubChem CID 58932036) has the molecular formula C50H56F6N2O2 and a molecular weight of 831.00 g/mol. Its IUPAC name is 6-methoxy-7-[2-[6-[2-(6-methoxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-1,5-bis(trifluoromethyl)naphthalen-2-yl]ethenyl]-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene.

Molecular Properties

Compound Name6-methoxy-7-[2-[6-[2-(6-methoxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-1,5-bis(trifluoromethyl)naphthalen-2-yl]ethenyl]-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene
PubChem CID58932036
Molecular FormulaC50H56F6N2O2
Molecular Weight831.00 g/mol
Exact Mass830.42
IUPAC Name6-methoxy-7-[2-[6-[2-(6-methoxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-1,5-bis(trifluoromethyl)naphthalen-2-yl]ethenyl]-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene
SMILESCOc1c(C=Cc2ccc3c(C(F)(F)F)c(C=Cc4cc5c6c(c4OC)C(C)(C)CCN6CCC5(C)C)ccc3c2C(F)(F)F)cc2c3c1C(C)(C)CCN3CCC2(C)C
InChIInChI=1S/C50H56F6N2O2/c1-45(2)19-23-57-25-21-47(5,6)39-41(57)35(45)27-31(43(39)59-9)13-11-29-15-17-34-33(37(29)49(51,52)53)18-16-30(38(34)50(54,55)56)12-14-32-28-36-42-40(44(32)60-10)48(7,8)22-26-58(42)24-20-46(36,3)4/h11-18,27-28H,19-26H2,1-10H3
InChIKeyBZBFEYMWUPHMCF-UHFFFAOYSA-N
XLogP13.57
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.00
LogP ≤ 513.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze 6-methoxy-7-[2-[6-[2-(6-methoxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-1,5-bis(trifluoromethyl)naphthalen-2-yl]ethenyl]-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-7-[2-[6-[2-(6-methoxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-1,5-bis(trifluoromethyl)naphthalen-2-yl]ethenyl]-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene?
The IUPAC name of 6-methoxy-7-[2-[6-[2-(6-methoxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-1,5-bis(trifluoromethyl)naphthalen-2-yl]ethenyl]-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene (CID 58932036) is 6-methoxy-7-[2-[6-[2-(6-methoxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-1,5-bis(trifluoromethyl)naphthalen-2-yl]ethenyl]-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene.
What is the SMILES notation for 6-methoxy-7-[2-[6-[2-(6-methoxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-1,5-bis(trifluoromethyl)naphthalen-2-yl]ethenyl]-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene?
The canonical SMILES for 6-methoxy-7-[2-[6-[2-(6-methoxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-1,5-bis(trifluoromethyl)naphthalen-2-yl]ethenyl]-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene is COc1c(C=Cc2ccc3c(C(F)(F)F)c(C=Cc4cc5c6c(c4OC)C(C)(C)CCN6CCC5(C)C)ccc3c2C(F)(F)F)cc2c3c1C(C)(C)CCN3CCC2(C)C.
What is the InChIKey of 6-methoxy-7-[2-[6-[2-(6-methoxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-1,5-bis(trifluoromethyl)naphthalen-2-yl]ethenyl]-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene?
The InChIKey is BZBFEYMWUPHMCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H56F6N2O2/c1-45(2)19-23-57-25-21-47(5,6)39-41(57)35(45)27-31(43(39)59-9)13-11-29-15-17-34-33(37(29)49(51,52)53)18-16-30(38(34)50(54,55)56)12-14-32-28-36-42-40(44(32)60-10)48(7,8)22-26-58(42)24-20-46(36,3)4/h11-18,27-28H,19-26H2,1-10H3.
What are the key properties of 6-methoxy-7-[2-[6-[2-(6-methoxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-1,5-bis(trifluoromethyl)naphthalen-2-yl]ethenyl]-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene?
6-methoxy-7-[2-[6-[2-(6-methoxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-1,5-bis(trifluoromethyl)naphthalen-2-yl]ethenyl]-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene has a molecular weight of 831.00 g/mol, XLogP of 13.57, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-7-[2-[6-[2-(6-methoxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-1,5-bis(trifluoromethyl)naphthalen-2-yl]ethenyl]-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene is sourced from PubChem (CID 58932036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).